AutoMeKin2021: An open-source program for automated reaction discovery
Emilio Mart\'inez-N\'u\~nez, George L. Barnes, David R. Glowacki,, Sabine Kopec, Daniel Pel\'aez, Aurelio Rodr\'iguez, Roberto, Rodr\'iguez-Fern\'andez, Robin J. Shannon, James J. P. Stewart, Pablo G., Tahoces, Saulo A. Vazquez
TL;DR
AutoMeKin2021 is an enhanced open-source software tool that automates reaction mechanism discovery using advanced simulation techniques, new algorithms, and web-based job submission, significantly broadening its capabilities.
Contribution
It introduces new features like rare-event molecular dynamics, bond-order analysis, and a web interface, expanding the original AutoMeKin for comprehensive reaction discovery.
Findings
Enhanced reaction discovery with rare-event dynamics
Extended algorithms for van der Waals complexes
Availability of web-based job submission
Abstract
AutoMeKin2021 is an updated version of tsscds2018, a program for the automated discovery of reaction mechanisms (J. Comput. Chem. 2018, 39, 1922-1930). This release features a number of new capabilities: rare-event molecular dynamics simulations to enhance reaction discovery, extension of the original search algorithm to study van der Waals complexes, use of chemical knowledge, a new search algorithm based on bond-order time series analysis, statistics of the chemical reaction networks, a web application to submit jobs, and other features. The source code, manual, installation instructions and the website link are available at: https://rxnkin.usc.es/index.php/AutoMeKin
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Taxonomy
TopicsMass Spectrometry Techniques and Applications · Metabolomics and Mass Spectrometry Studies · Machine Learning in Materials Science